4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid

C21H24O8 — CID 15329160

IUPAC4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCCCCOc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C21H24O8/c1-26-18-12-14(20(22)23)6-8-16(18)28-10-4-3-5-11-29-17-9-7-15(21(24)25)13-19(17)27-2/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyRPOCJYVWIAWHQF-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.73
Rot. Bonds12

About 4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid

4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid (PubChem CID 15329160) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
PubChem CID15329160
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCCCCOc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C21H24O8/c1-26-18-12-14(20(22)23)6-8-16(18)28-10-4-3-5-11-29-17-9-7-15(21(24)25)13-19(17)27-2/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyRPOCJYVWIAWHQF-UHFFFAOYSA-N
XLogP3.73
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
4-(3-ethoxypropoxy)-3-methoxybenzoic acid
CID 65175954
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid
CID 121440196
4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22683971
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid (CID 15329160) is 4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCCCCCOc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid?
The InChIKey is RPOCJYVWIAWHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-26-18-12-14(20(22)23)6-8-16(18)28-10-4-3-5-11-29-17-9-7-15(21(24)25)13-19(17)27-2/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid?
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid has a molecular weight of 404.42 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 15329160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).